MMsINC Database Search


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MMsINC code: MMs03825698

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2[nH]c(nc2cc1)-c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-14-5-9-18(10-6-14)28(26,27)25-17-8-11-20-21(13-17)24-22(23-20)19-12-15(2)4-7-16(19)3/h4-13,25H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9754 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -7.57384	SlogP: 4.95596	Reactive groups: 0

Topological Properties
Globularity: 0.132814	Sterimol/B1: 2.2126	Sterimol/B2: 3.43566	Sterimol/B3: 5.69185
Sterimol/B4: 8.34965	Sterimol/L: 16.1986

Surface and Volume Properties
Accessible surface: 661.458	Positive charged surface: 377.678	Negative charged surface: 283.78	Volume: 366.5
Hydrophobic surface: 557.566	Hydrophilic surface: 103.892

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.